Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 110, Issue 29, Pages 14444-14451Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp061869s
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A united- atom model of 1- butyl- 3- methylimidazolium hexafluorophosphate ([ BMIM][PF6]) and 1- butyl- 3-methylimidazolium nitrate ([ BMIM][ NO3]) is developed in the framework of the GROMOS96 43Al(1) force field. These two ionic liquids are parametrized, and their equilibrium properties in the 298- 363 K temperature range are subjected to validation against known experimental properties, namely, density, self-diffusion, shear viscosity, and isothermal compressibility. The ionic radial/ spatial distributions, d interaction, gauche/ trans populations of the butyl tail, and enthalpies of vaporization are also reported. The properties obtained from the molecular dynamics simulations agree with experimental data and have the same temperature dependence. The strengths and weakness of our model are discussed.
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